(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₂₇H₂₉NO₃ — CID 118583807

About (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583807) has the molecular formula C₂₇H₂₉NO₃ and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118583807
• Molecular Formula: C₂₇H₂₉NO₃
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c4ccccc4c3c2C)cc1
• InChI: InChI=1S/C27H29NO3/c1-15-11-13-18(14-12-15)21-16(2)22-19-9-7-8-10-20(19)28-24(22)17(3)23(21)25(26(29)30)31-27(4,5)6/h7-14,25,28H,1-6H3,(H,29,30)/t25-/m0/s1
• InChIKey: DXEVREAUDYWNNJ-VWLOTQADSA-N
• XLogP: 6.85
• TPSA: 62.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583807) is (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c4ccccc4c3c2C)cc1.

What is the InChIKey of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DXEVREAUDYWNNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO3/c1-15-11-13-18(14-12-15)21-16(2)22-19-9-7-8-10-20(19)28-24(22)17(3)23(21)25(26(29)30)31-27(4,5)6/h7-14,25,28H,1-6H3,(H,29,30)/t25-/m0/s1.

What are the key properties of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 415.53 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118583807 — identifiers, structure, computed properties (public domain)

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